MassBank Record: RP019103



 Phenazine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP019103
RECORD_TITLE: Phenazine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 191

CH$NAME: Phenazine CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C12H8N2 CH$EXACT_MASS: 180.06875 CH$SMILES: c1ccc2c(c1)nc3ccccc3n2 CH$IUPAC: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H CH$LINK: CAS 92-82-0 CH$LINK: CHEBI 36674 CH$LINK: PUBCHEM CID:4757 CH$LINK: INCHIKEY PCNDJXKNXGMECE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4593
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.356 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 181.0763 MS$FOCUSED_ION: PRECURSOR_M/Z 181.076 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-001j-4900000000-a33b81f3233a5890bc87 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 55.0167 422 1 64.0178 310 1 74.0145 5040 21 75.0222 63282 264 76.0175 13600 56 79.0176 356 1 81.0326 3512 14 89.0378 272 1 90.0331 792 3 90.046 424 1 91.0413 776 3 92.0493 1954 8 95.0486 219130 915 96.0442 4172 17 101.0028 326 1 101.0381 310 1 102.0335 42446 177 103.0538 2032 8 104.0491 5674 23 105.0445 73720 308 115.0412 314 1 115.0542 488 2 117.0573 1324 5 117.0695 424 1 118.0647 404 1 120.0445 7808 32 121.0401 312 1 125.0384 534 2 126.0458 1236 5 127.0542 9306 38 128.0496 6552 27 129.0447 11916 49 130.04 20878 87 140.0495 888 3 141.0561 332 1 142.0527 1320 5 145.0646 3858 16 146.0594 1336 5 152.0491 5018 20 153.0447 1854 7 153.0567 8300 34 154.0647 34532 144 155.0604 7556 31 164.048 334 1 166.0514 410 1 170.0599 1130 4 171.0547 496 2 178.0521 300 1 179.0599 38238 159 180.0675 57308 239 181.0753 239038 999 //